The success of large scale relativistic multiconfiguration Dirac–Hartree–Fock calculations for atomic systems rely on judiciously chosen configuration expansions. Dependent on the atomic system as well as on the studied properties, various correlation effects need to be considered. Based on the active set approach, this program allows the user to generate general lists of jj-coupled configuration state functions to be used as input to the grasp2K multiconfiguration Dirac–Hartree–Fock package [P. Jönsson, X. He, C. Froese Fischer, I.P. Grant, Comput. Phys. Comm. (2007), in press]. Program summary Program title: JJGEN Catalogue identifier: ADZG_v1_0 Program summary URL: http://cpc.cs.qub.ac.uk/summaries/ADZG_v1_0.html Program obtainable from: CPC Program Library, Queen's University, Belfast, N. Ireland Licensing provisions: Standard CPC licence, http://cpc.cs.qub.ac.uk/licence/licence.html No. of lines in distributed program, including test data, etc.: 10 673 No. of bytes in distributed program, including test data, etc.: 430 543 Distribution format: tar.gz Programming language: Fortran Computer: Intel compatible PC Operating system: Linux, Unix Word size: 32 bits Classification: 7.3 Nature of problem: Generation of lists of jj-coupled configuration state functions to describe different electron correlation effects in many-electron atoms. Solution method: From a set of reference configurations a list of jj-coupled configuration state functions is generated by excitations to an active set of orbitals. Imposing restrictions on the allowed excitations the configuration expansion can be targeted to describe different correlation effects. Restrictions: The complexity of the cases that can be handled is entirely determined by the grasp2K package [P. Jönsson, X. He, C. Froese Fischer, I.P. Grant, Comput. Phys. Comm. (2007), in press] used for the generation of the electronic wave-functions. Running time: CPU time required to execute test cases: few seconds.
Read full abstract